CID 200712

Pentaerythritol, dibenzenesulfonate

Structural Information

Molecular Formula
C17H20O8S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCC(CO)(CO)COS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H20O8S2/c18-11-17(12-19,13-24-26(20,21)15-7-3-1-4-8-15)14-25-27(22,23)16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
InChIKey
QQBPWEUZTBTTFD-UHFFFAOYSA-N
Compound name
[2-(benzenesulfonyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

416.05997 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.067246 194.1
[M+Na]+ 439.049188 198.2
[M-H]- 415.052694 196.5
[M+NH4]+ 434.093793 202.2
[M+K]+ 455.023128 193.6
[M+H-H2O]+ 399.057230 186.5
[M+HCOO]- 461.058171 201.8
[M+CH3COO]- 475.073821 209.3
[M+Na-2H]- 437.034636 200.4
[M]+ 416.05942142 199.9
[M]- 416.06051858 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe